<div dir="ltr"><div>Hi oleg<br></div> Thanks.<br></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Wed, Jun 12, 2013 at 9:35 PM, Oleg Rubel <span dir="ltr"><<a href="mailto:orubel@lakeheadu.ca" target="_blank">orubel@lakeheadu.ca</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Elias,<br>
<br>
Thank you for the reply.<br>
<br>
Here is one more guess: mixed units in the provided *win<br>
<br>
The following line (begin unit_cell_cart, ang) suggests [Angstr] units, whereas the numbers are definitely in [Bohr].<br>
<br>
Latter (begin atoms_cart), the atomic positions appear in [A].<br>
<br>
<br>
Thank you<span class="HOEnZb"><font color="#888888"><br>
Oleg<br>
</font></span><br>
P.S. I am particularly interested in wien2wannier because it works with BerryPI for polarization calculation. We did not have a problem with BaTiO3 and other perovskite structures. However, I should admit that we stop at w2w and do not proceed with wannier90.<div class="HOEnZb">
<div class="h5"><br>
<br>
<br>
On 12/06/2013 11:47 AM, Elias Assmann wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Oleg,<br>
<br>
On 06/12/2013 04:11 PM, Oleg Rubel wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
I am certainly not an expert in w2w, but I noticed some "NaN" in the<br>
kpoint_path. This is usually not a good sign. Is it normal?<br>
</blockquote>
<br>
Good catch, but that cannot explain the error as reported.<br>
<br>
These NaNs are in fact due to a bug in write_win (sorry!). It will be<br>
fixed in the next wien2wannier version, until then it is probably best<br>
to put in the right coordinates by hand.<br>
<br>
In any case, the actual Wannier projection should be independent of<br>
these NaNs. I expect them to show up only in the band structure<br>
(“_band.dat”), but I am not sure exactly how.<br>
<br>
Elias<br>
<br>
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